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Pimelic acid, 2-chlorophenyl dodecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 2-chlorophenyl dodecyl ester
SpectraBase Compound ID C9y2qP2oBZu
InChI InChI=1S/C25H39ClO4/c1-2-3-4-5-6-7-8-9-10-16-21-29-24(27)19-12-11-13-20-25(28)30-23-18-15-14-17-22(23)26/h14-15,17-18H,2-13,16,19-21H2,1H3
InChIKey VOOPZUUVZCFLBZ-UHFFFAOYSA-N
Mol Weight 439.0 g/mol
Molecular Formula C25H39ClO4
Exact Mass 438.253687 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AcILm6VTS3J
Name Pimelic acid, 2-chlorophenyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.253687432 u
Formula C25H39ClO4
InChI InChI=1S/C25H39ClO4/c1-2-3-4-5-6-7-8-9-10-16-21-29-24(27)19-12-11-13-20-25(28)30-23-18-15-14-17-22(23)26/h14-15,17-18H,2-13,16,19-21H2,1H3
InChIKey VOOPZUUVZCFLBZ-UHFFFAOYSA-N
Molecular Weight 439.036 g/mol
SMILES C1=CC(Cl)=C(OC(=O)CCCCCC(OCCCCCCCCCCCC)=O)C=C1